5-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-[3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]ethyl] pentanedioate

C34H40FN5O8 — CID 144530041

IUPAC5-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-[3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]ethyl] pentanedioate
SMILESCc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2CCOC(=O)CCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C34H40FN5O8/c1-21-25(13-18-38-16-11-22(12-17-38)32-26-8-7-24(35)20-27(26)47-37-32)34(45)39-15-3-4-23(33(39)36-21)14-19-46-30(43)5-2-6-31(44)48-40-28(41)9-10-29(40)42/h7-8,20,22-23H,2-6,9-19H2,1H3
InChIKeyCMRNJEGRUAVNRV-UHFFFAOYSA-N
MW665.72 g/mol
LogP3.84
Rot. Bonds12

About 5-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-[3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]ethyl] pentanedioate

5-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-[3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]ethyl] pentanedioate (PubChem CID 144530041) has the molecular formula C34H40FN5O8 and a molecular weight of 665.72 g/mol. Its IUPAC name is 5-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-[3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]ethyl] pentanedioate.

Molecular Properties

Compound Name5-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-[3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]ethyl] pentanedioate
PubChem CID144530041
Molecular FormulaC34H40FN5O8
Molecular Weight665.72 g/mol
Exact Mass665.29
IUPAC Name5-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-[3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]ethyl] pentanedioate
SMILESCc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2CCOC(=O)CCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C34H40FN5O8/c1-21-25(13-18-38-16-11-22(12-17-38)32-26-8-7-24(35)20-27(26)47-37-32)34(45)39-15-3-4-23(33(39)36-21)14-19-46-30(43)5-2-6-31(44)48-40-28(41)9-10-29(40)42/h7-8,20,22-23H,2-6,9-19H2,1H3
InChIKeyCMRNJEGRUAVNRV-UHFFFAOYSA-N
XLogP3.84
TPSA154.14 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.72
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 5-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-[3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]ethyl] pentanedioate with MolForge

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 2-acetylsulfanylacetate;1-[3-[3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]propyl]-3-(2-oxopropylsulfanyl)pyrrolidine-2,5-dione;1-[3-[3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]propyl]pyrrole-2,5-dione;hydroxylamine;1-sulfanylpropan-2-one
CID 160766045
3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;yttrium
CID 58356964
ethyl [3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] carbonate
CID 68529055
3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-9-iodo-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
CID 118501854
[3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]oxymethyl acetate
CID 53308048
3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-9-(methylsulfanylmethoxy)-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;[3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]oxymethyl butanoate
CID 160782515
[3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]oxymethyl (4Z,7Z,10Z,13Z,16Z,19Z)-henicosa-4,7,10,13,16,19-hexaenoate
CID 58337371
(9R)-3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;hexadecanoic acid
CID 66874648
[3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] benzoate
CID 131739632
3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-9-(6-oxo-6-piperazin-1-ylhexoxy)-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
CID 86711159
[3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] N-(2-aminoethyl)carbamate
CID 147820514
[3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] 4-methoxybenzoate
CID 68528338

Frequently Asked Questions

What is the IUPAC name of 5-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-[3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]ethyl] pentanedioate?
The IUPAC name of 5-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-[3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]ethyl] pentanedioate (CID 144530041) is 5-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-[3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]ethyl] pentanedioate.
What is the SMILES notation for 5-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-[3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]ethyl] pentanedioate?
The canonical SMILES for 5-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-[3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]ethyl] pentanedioate is Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2CCOC(=O)CCCC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of 5-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-[3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]ethyl] pentanedioate?
The InChIKey is CMRNJEGRUAVNRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40FN5O8/c1-21-25(13-18-38-16-11-22(12-17-38)32-26-8-7-24(35)20-27(26)47-37-32)34(45)39-15-3-4-23(33(39)36-21)14-19-46-30(43)5-2-6-31(44)48-40-28(41)9-10-29(40)42/h7-8,20,22-23H,2-6,9-19H2,1H3.
What are the key properties of 5-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-[3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]ethyl] pentanedioate?
5-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-[3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]ethyl] pentanedioate has a molecular weight of 665.72 g/mol, XLogP of 3.84, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-[3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]ethyl] pentanedioate is sourced from PubChem (CID 144530041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).